2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C47H30O — CID 146578133

IUPAC2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)cc3)c3ccccc23)cc1
InChIInChI=1S/C47H30O/c1-2-14-32(15-3-1)43-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)43)33-22-24-34(25-23-33)45-46-35-16-6-4-12-30(35)26-28-41(46)48-42-29-27-31-13-5-7-17-36(31)47(42)45/h1-29,45H
InChIKeyBZHCTUFYUVABJV-UHFFFAOYSA-N
MW610.76 g/mol
LogP12.92
Rot. Bonds3

About 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 146578133) has the molecular formula C47H30O and a molecular weight of 610.76 g/mol. Its IUPAC name is 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID146578133
Molecular FormulaC47H30O
Molecular Weight610.76 g/mol
Exact Mass610.23
IUPAC Name2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)cc3)c3ccccc23)cc1
InChIInChI=1S/C47H30O/c1-2-14-32(15-3-1)43-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)43)33-22-24-34(25-23-33)45-46-35-16-6-4-12-30(35)26-28-41(46)48-42-29-27-31-13-5-7-17-36(31)47(42)45/h1-29,45H
InChIKeyBZHCTUFYUVABJV-UHFFFAOYSA-N
XLogP12.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

2-(4-phenanthren-9-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578169
2-(4-dibenzofuran-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578788
2-(4-dibenzothiophen-3-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578789
methane;3-(13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 158501337
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578778
12-naphthalen-1-yl-9-phenyl-12H-benzo[a]xanthene
CID 154964818
2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102173164
7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
CID 134256674
4-(12H-benzo[a]xanthen-12-yl)-N,N-dimethylaniline
CID 45258388
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
2-methylidene-1-[4-(trifluoromethyl)phenyl]-1H-benzo[e][1]benzofuran
CID 132583802
12-[4-(9,9-diphenylfluoren-2-yl)phenyl]-12H-benzo[a]xanthene
CID 146578726

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 146578133) is 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(-c2c3ccccc3c(-c3ccc(C4c5c(ccc6ccccc56)Oc5ccc6ccccc6c54)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is BZHCTUFYUVABJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30O/c1-2-14-32(15-3-1)43-37-18-8-10-20-39(37)44(40-21-11-9-19-38(40)43)33-22-24-34(25-23-33)45-46-35-16-6-4-12-30(35)26-28-41(46)48-42-29-27-31-13-5-7-17-36(31)47(42)45/h1-29,45H.
What are the key properties of 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 610.76 g/mol, XLogP of 12.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 146578133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).